*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 13 max.ocupied.N 3 total.electron 13.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 3 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 4.90000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 1.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-152.7539762745216 (Hartree) NormRD= 12.9418716669798 SCF= 2 Eeigen=-152.7049146040481 (Hartree) NormRD= 12.6539164015961 SCF= 3 Eeigen=-151.4044604209869 (Hartree) NormRD= 11.2177292834830 SCF= 4 Eeigen=-140.8460043229729 (Hartree) NormRD= 2.7356411654860 SCF= 5 Eeigen=-135.3862708124471 (Hartree) NormRD= 0.4238403207040 SCF= 6 Eeigen=-134.0583531160525 (Hartree) NormRD= 0.0503298863565 SCF= 7 Eeigen=-133.8108011644361 (Hartree) NormRD= 0.0036794281273 SCF= 8 Eeigen=-133.7316167920988 (Hartree) NormRD= 0.0001636363471 SCF= 9 Eeigen=-133.7187613924480 (Hartree) NormRD= 0.0000052407495 SCF= 10 Eeigen=-133.7153142522971 (Hartree) NormRD= 0.0000001533787 SCF= 11 Eeigen=-133.7150945482110 (Hartree) NormRD= 0.0000000051017 SCF= 12 Eeigen=-133.7149891461221 (Hartree) NormRD= 0.0000000002525 SCF= 13 Eeigen=-133.7148909317681 (Hartree) NormRD= 0.0000000000257 SCF= 14 Eeigen=-133.7148991531938 (Hartree) NormRD= 0.0000000000124 SCF= 15 Eeigen=-133.7148992901387 (Hartree) NormRD= 0.0000000000122 SCF= 16 Eeigen=-133.7148993163123 (Hartree) NormRD= 0.0000000000122 SCF= 17 Eeigen=-133.7148993424408 (Hartree) NormRD= 0.0000000000122 SCF= 18 Eeigen=-133.7148993685236 (Hartree) NormRD= 0.0000000000121 SCF= 19 Eeigen=-133.7148993945603 (Hartree) NormRD= 0.0000000000121 SCF= 20 Eeigen=-133.7148994205522 (Hartree) NormRD= 0.0000000000121 SCF= 21 Eeigen=-133.7148994464980 (Hartree) NormRD= 0.0000000000120 SCF= 22 Eeigen=-133.7148994723996 (Hartree) NormRD= 0.0000000000120 SCF= 23 Eeigen=-133.7148994982551 (Hartree) NormRD= 0.0000000000120 SCF= 24 Eeigen=-133.7148995240653 (Hartree) NormRD= 0.0000000000119 SCF= 25 Eeigen=-133.7148995498314 (Hartree) NormRD= 0.0000000000119 SCF= 26 Eeigen=-133.7148995755509 (Hartree) NormRD= 0.0000000000119 SCF= 27 Eeigen=-133.7148996012272 (Hartree) NormRD= 0.0000000000118 SCF= 28 Eeigen=-133.7148996268573 (Hartree) NormRD= 0.0000000000118 SCF= 29 Eeigen=-133.7148996524438 (Hartree) NormRD= 0.0000000000117 SCF= 30 Eeigen=-133.7148996779848 (Hartree) NormRD= 0.0000000000117 SCF= 31 Eeigen=-133.7148997034816 (Hartree) NormRD= 0.0000000000117 SCF= 32 Eeigen=-133.7148997289333 (Hartree) NormRD= 0.0000000000116 SCF= 33 Eeigen=-133.7148997543415 (Hartree) NormRD= 0.0000000000116 SCF= 34 Eeigen=-133.7148997797047 (Hartree) NormRD= 0.0000000000116 SCF= 35 Eeigen=-133.7148998050232 (Hartree) NormRD= 0.0000000000115 SCF= 36 Eeigen=-133.7148998302980 (Hartree) NormRD= 0.0000000000115 SCF= 37 Eeigen=-133.7148998555285 (Hartree) NormRD= 0.0000000000115 SCF= 38 Eeigen=-133.7148998807155 (Hartree) NormRD= 0.0000000000114 SCF= 39 Eeigen=-133.7148999058572 (Hartree) NormRD= 0.0000000000114 SCF= 40 Eeigen=-133.7148999309561 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.2311952065024 n= 2 l= 0 -3.8848016578669 n= 2 l= 1 -2.4942372459679 n= 3 l= 0 -0.2402137122822 n= 3 l= 1 -0.0370553018459 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -133.7148999309561 Ekin = 241.9798424306346 EHart = 113.7827671129558 Exc = -17.5473819912146 Eec = -580.0812579248640 Etot = Ekin + EHart + Exc + Eec Etot = -241.8660303724883 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.23930169688102 l mu 0 1 0.33920052380151 l mu 0 2 1.17195797053253 l mu 0 3 2.16335768804757 l mu 0 4 3.28555146847897 l mu 1 0 -2.48599534062632 l mu 1 1 -0.00444697463093 l mu 1 2 0.57416453401099 l mu 1 3 1.53673259123071 l mu 1 4 2.86363538347159 l mu 2 0 0.22175019142453 l mu 2 1 0.75820183607337 l mu 2 2 1.59924080731858 l mu 2 3 2.74928770788054 l mu 2 4 4.21925858918731 l mu 3 0 0.52487711157061 l mu 3 1 1.28982083370707 l mu 3 2 2.37037447986398 l mu 3 3 3.77564942081488 l mu 3 4 5.49538618949981 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5